[(1R,3R,4R,6S,8S,10R,13R,14R)-4,6,14-trihydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 145973812
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| Compound Synonyms | CHEMBL4175812 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,3R,4R,6S,8S,10R,13R,14R)-4,6,14-trihydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQRDGUXCNXSEPD-QNOXAFRZSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.771 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.908 |
| Compound Name | [(1R,3R,4R,6S,8S,10R,13R,14R)-4,6,14-trihydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.245455800000001 |
| Inchi | InChI=1S/C22H34O5/c1-12-15-7-6-14-9-21(15,11-20(14,5)25)10-18(27-13(2)23)22(26)16(12)8-17(24)19(22,3)4/h14-18,24-26H,1,6-11H2,2-5H3/t14-,15+,16+,17+,18-,20-,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]23C[C@@H](CC[C@H]2C(=C)[C@H]4[C@]1(C([C@H](C4)O)(C)C)O)[C@](C3)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients